tert-butyl N-[(4-bromopyridin-2-yl)methyl]carbamate

• ChemBase ID: 813821
• Molecular Formular: C11H15BrN2O2
• Molecular Mass: 287.153
• Monoisotopic Mass: 286.03168973
• SMILES: N(C(=O)OC(C)(C)C)Cc1nccc(c1)Br
• Canonical SMILES: O=C(OC(C)(C)C)NCc1nccc(c1)Br
• InChI: InChI=1S/C11H15BrN2O2/c1-11(2,3)16-10(15)14-7-9-6-8(12)4-5-13-9/h4-6H,7H2,1-3H3,(H,14,15)
• InChIKey: DIMMBUVDRRUSNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(4-bromopyridin-2-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(4-bromopyridin-2-yl)methyl]carbamate
• Synonyms: tert-butyl (4-bromopyridin-2-yl)methylcarbamate

Database IDs

• CAS Number: 1060813-12-8

CALCULATED PROPERTIES

• Acid pKa: 12.9109745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2222078
• LogD (pH = 7.4): 2.2236443
• Log P: 2.2236638
• Molar Refractivity: 64.3481 cm^3
• Polarizability: 25.239851 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%